From: "Nathaniel (noj) Malcolm" <[email-masked]>

...

[a very rough rule of thumb would say that (given analytical
gradients - and no symmetry) for each atom you will need about 7
gradient calculations - finite differences in 3D]

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Thanks
Bye
Elmar
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Elmar Gerwalin ,   University of Kaiserslautern, Germany
                   Dept. of Theoretical Chemistry
   
  (coming soon:  http://iris2.chemie.uni-kl.de )

Please send mail to: [email-masked]
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